Open AccessEOS parameters and elastic properties of cubic rock-salt BP
Author(s) -
Salah Daoud
Publication year - 2019
Publication title -
international journal of physical research
Language(s) - English
Resource type - Journals
ISSN - 2307-9010
DOI - 10.14419/ijpr.v7i1.25863
Subject(s) - pseudopotential , thermodynamics , density functional theory , debye model , materials science , equation of state , bulk modulus , cubic crystal system , condensed matter physics , elasticity (physics) , perturbation theory (quantum mechanics) , elastic modulus , work (physics) , chemistry , physics , computational chemistry , quantum mechanics
The present work aims to study the equation of state (EOS) under compression up to 100 GPa, and the elastic properties of cubic rocksalt Boron phosphide (BP) material. The EOS parameters and the elastic constants of our material of interest were predicted using plane wave-pseudopotential (PW-PP) approach in the framework of the density functional theory (DFT) and the density functional perturbation theory (DFPT) with the generalized gradient approximation (GGA) for the exchange-correlation functional. The Young modulus, the Poisson's ratio, the sound velocity, the Debye temperature and the melting temperature of the aggregate material were also presented. The results obtained are in general in good agreement compared to other data of the literature.